5-(2,4-difluorophenoxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 395494
• 分子式: C21H17F2N3O3
• 平均质量: 397.3747864
• 单一同位素质量: 397.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H17F2N3O3/c22-14-5-6-20(17(23)9-14)28-12-15-10-19(26-29-15)21(27)24-8-7-13-11-25-18-4-2-1-3-16(13)18/h1-6,9-11,25H,7-8,12H2,(H,24,27)
• InChIKey: SNRQSWYJSJECGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(1H-indol-3-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.682061
• LogD (pH = 7.4): 3.6820545
• Log P: 3.682061
• 摩尔折射率: 102.9433 cm^3
• 极化性: 39.10777 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -6.58
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7